2-[10,15-bis(2-methylphenyl)-20-(2-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid; copper

Systemtic Name: 2-[10,15-bis(2-methylphenyl)-20-(2-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid; copper Openeye Name: 2-[10,15-bis(o-tolyl)-20-(2-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid; copper CAS Name: 2-[10,15-bis(2-methylphenyl)-20-(2-sulfophenyl)-5-porphyrin-21,23-diidyl]benzenesulfonic acid; copper IUPAC Name: 2-[10,15-bis(2-methylphenyl)-20-(2-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid; copper Traditional Name: 2-[10,15-bis(o-tolyl)-20-(2-sulfophenyl)porphine-21,23-diid-5-yl]besylic acid; copper Formula: C46H32CuN4O6S2-2 MolecularWeight: 864.44548

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7S(=O)(=O)O)C8=CC=CC=C8S(=O)(=O)O)C=C4)C9=CC=CC=C9C)[N-]3.[Cu]

Isomeric SMILES

CC1=CC=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7S(=O)(=O)O)C8=CC=CC=C8S(=O)(=O)O)C=C4)C9=CC=CC=C9C)[N-]3.[Cu]

InChI

InChI=1S/C46H32N4O6S2.Cu/c1-27-11-3-5-13-29(27)43-33-19-20-34(47-33)44(30-14-6-4-12-28(30)2)36-22-24-38(49-36)46(32-16-8-10-18-42(32)58(54,55)56)40-26-25-39(50-40)45(37-23-21-35(43)48-37)31-15-7-9-17-41(31)57(51,52)53;/h3-26H,1-2H3,(H,51,52,53)(H,54,55,56);/q-2;